N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide

C26H22ClF3N4O2S — CID 2479110

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide (PubChem CID 2479110) has the molecular formula C26H22ClF3N4O2S and a molecular weight of 547.00 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 2479110
• Molecular Formula: C26H22ClF3N4O2S
• Molecular Weight: 547.00 g/mol
• Exact Mass: 546.11
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(=O)N2Cc2ccccn2)c(C)c1
• InChI: InChI=1S/C26H22ClF3N4O2S/c1-15-6-9-21(16(2)11-15)33-25-34(14-18-5-3-4-10-31-18)24(36)22(37-25)13-23(35)32-17-7-8-20(27)19(12-17)26(28,29)30/h3-12,22H,13-14H2,1-2H3,(H,32,35)/b33-25-/t22-/m1/s1
• InChIKey: VMRFECRBAYCJEZ-WIQWWSRHSA-N
• XLogP: 6.53
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.00
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide (CID 2479110) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(=O)N2Cc2ccccn2)c(C)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is VMRFECRBAYCJEZ-WIQWWSRHSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2S/c1-15-6-9-21(16(2)11-15)33-25-34(14-18-5-3-4-10-31-18)24(36)22(37-25)13-23(35)32-17-7-8-20(27)19(12-17)26(28,29)30/h3-12,22H,13-14H2,1-2H3,(H,32,35)/b33-25-/t22-/m1/s1.

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 547.00 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(2,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 2479110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).